5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide

C25H31BrF3N3O4 — CID 123667086

IUPAC5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
SMILESCC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Br)ccc1OCC(F)(F)F
InChIInChI=1S/C25H31BrF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-4,12-14,16,31,33H,2,5-11,15H2,1H3,(H2,30,34)
InChIKeyRWDAFKHZHMRDPE-UHFFFAOYSA-N
MW574.44 g/mol
LogP3.83
Rot. Bonds13

About 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide

5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide (PubChem CID 123667086) has the molecular formula C25H31BrF3N3O4 and a molecular weight of 574.44 g/mol. Its IUPAC name is 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
PubChem CID123667086
Molecular FormulaC25H31BrF3N3O4
Molecular Weight574.44 g/mol
Exact Mass573.15
IUPAC Name5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
SMILESCC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Br)ccc1OCC(F)(F)F
InChIInChI=1S/C25H31BrF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-4,12-14,16,31,33H,2,5-11,15H2,1H3,(H2,30,34)
InChIKeyRWDAFKHZHMRDPE-UHFFFAOYSA-N
XLogP3.83
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.44
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The IUPAC name of 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide (CID 123667086) is 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide.
What is the SMILES notation for 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The canonical SMILES for 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide is CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Br)ccc1OCC(F)(F)F.
What is the InChIKey of 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The InChIKey is RWDAFKHZHMRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-4,12-14,16,31,33H,2,5-11,15H2,1H3,(H2,30,34).
What are the key properties of 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide has a molecular weight of 574.44 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[5-bromo-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 123667086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).